Real-time coupled-cluster approach for the cumulant Green's function

Abstract

Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the coupled-cluster equation of motion approach in an extension of our previous study. The approach yields a non-perturbative expression for the cumulant in terms of the solution to a set of coupled first order, non-linear differential equations. The method thereby adds non-linear corrections to traditional cumulant methods linear in the self energy. The approach is applied to the core-hole Green's function and illustrated for a number of small molecular systems. For these systems we find that the non-linear contributions lead to significant improvements both for quasiparticle properties such as core-level binding energies, as well as the satellites corresponding to inelastic losses observed in photoemission spectra.

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References in corpus (13)

• Ab initio quantum dynamics using coupled-cluster
• Physical origin of satellite in photoemission of doped graphene: An ab-initio GW plus cumulant study
• Time-dependent optimized coupled-cluster method for multielectron dynamics
• On The Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
• Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
• On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
• Time-dependent coupled-cluster method for atomic nuclei
• Equation of motion coupled-cluster approach for intrinsic losses in x-ray spectra
• Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction
• Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
• Non-linear response in the cumulant expansion for core hole photoemission
• Green's function coupled cluster formulations utilizing extended inner excitations
• Green's Function Coupled Cluster Simulation of the Near-valence Ionizations of DNA-fragments

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• Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer